N'-[3-[[3,3-dimethyl-4-[4-(methylamino)phenyl]-1,4-dihydroquinolin-2-ylidene]amino]propyl]butane-1,4-diamine

C25H37N5 — CID 135424281

IUPACN'-[3-[[3,3-dimethyl-4-[4-(methylamino)phenyl]-1,4-dihydroquinolin-2-ylidene]amino]propyl]butane-1,4-diamine
SMILESCNc1ccc(C2c3ccccc3N/C(=N\CCCNCCCCN)C2(C)C)cc1
InChIInChI=1S/C25H37N5/c1-25(2)23(19-11-13-20(27-3)14-12-19)21-9-4-5-10-22(21)30-24(25)29-18-8-17-28-16-7-6-15-26/h4-5,9-14,23,27-28H,6-8,15-18,26H2,1-3H3,(H,29,30)
InChIKeyLIFMZQDUSYOJSJ-UHFFFAOYSA-N
MW407.61 g/mol
LogP4.43
Rot. Bonds10

About N'-[3-[[3,3-dimethyl-4-[4-(methylamino)phenyl]-1,4-dihydroquinolin-2-ylidene]amino]propyl]butane-1,4-diamine

N'-[3-[[3,3-dimethyl-4-[4-(methylamino)phenyl]-1,4-dihydroquinolin-2-ylidene]amino]propyl]butane-1,4-diamine (PubChem CID 135424281) has the molecular formula C25H37N5 and a molecular weight of 407.61 g/mol. Its IUPAC name is N'-[3-[[3,3-dimethyl-4-[4-(methylamino)phenyl]-1,4-dihydroquinolin-2-ylidene]amino]propyl]butane-1,4-diamine.

Molecular Properties

Compound NameN'-[3-[[3,3-dimethyl-4-[4-(methylamino)phenyl]-1,4-dihydroquinolin-2-ylidene]amino]propyl]butane-1,4-diamine
PubChem CID135424281
Molecular FormulaC25H37N5
Molecular Weight407.61 g/mol
Exact Mass407.30
IUPAC NameN'-[3-[[3,3-dimethyl-4-[4-(methylamino)phenyl]-1,4-dihydroquinolin-2-ylidene]amino]propyl]butane-1,4-diamine
SMILESCNc1ccc(C2c3ccccc3N/C(=N\CCCNCCCCN)C2(C)C)cc1
InChIInChI=1S/C25H37N5/c1-25(2)23(19-11-13-20(27-3)14-12-19)21-9-4-5-10-22(21)30-24(25)29-18-8-17-28-16-7-6-15-26/h4-5,9-14,23,27-28H,6-8,15-18,26H2,1-3H3,(H,29,30)
InChIKeyLIFMZQDUSYOJSJ-UHFFFAOYSA-N
XLogP4.43
TPSA74.47 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.61
LogP ≤ 54.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[3-[[3,3-dimethyl-4-[4-(methylamino)phenyl]-1,4-dihydroquinolin-2-ylidene]amino]propyl]butane-1,4-diamine?
The IUPAC name of N'-[3-[[3,3-dimethyl-4-[4-(methylamino)phenyl]-1,4-dihydroquinolin-2-ylidene]amino]propyl]butane-1,4-diamine (CID 135424281) is N'-[3-[[3,3-dimethyl-4-[4-(methylamino)phenyl]-1,4-dihydroquinolin-2-ylidene]amino]propyl]butane-1,4-diamine.
What is the SMILES notation for N'-[3-[[3,3-dimethyl-4-[4-(methylamino)phenyl]-1,4-dihydroquinolin-2-ylidene]amino]propyl]butane-1,4-diamine?
The canonical SMILES for N'-[3-[[3,3-dimethyl-4-[4-(methylamino)phenyl]-1,4-dihydroquinolin-2-ylidene]amino]propyl]butane-1,4-diamine is CNc1ccc(C2c3ccccc3N/C(=N\CCCNCCCCN)C2(C)C)cc1.
What is the InChIKey of N'-[3-[[3,3-dimethyl-4-[4-(methylamino)phenyl]-1,4-dihydroquinolin-2-ylidene]amino]propyl]butane-1,4-diamine?
The InChIKey is LIFMZQDUSYOJSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N5/c1-25(2)23(19-11-13-20(27-3)14-12-19)21-9-4-5-10-22(21)30-24(25)29-18-8-17-28-16-7-6-15-26/h4-5,9-14,23,27-28H,6-8,15-18,26H2,1-3H3,(H,29,30).
What are the key properties of N'-[3-[[3,3-dimethyl-4-[4-(methylamino)phenyl]-1,4-dihydroquinolin-2-ylidene]amino]propyl]butane-1,4-diamine?
N'-[3-[[3,3-dimethyl-4-[4-(methylamino)phenyl]-1,4-dihydroquinolin-2-ylidene]amino]propyl]butane-1,4-diamine has a molecular weight of 407.61 g/mol, XLogP of 4.43, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[[3,3-dimethyl-4-[4-(methylamino)phenyl]-1,4-dihydroquinolin-2-ylidene]amino]propyl]butane-1,4-diamine is sourced from PubChem (CID 135424281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).